bulk:  Mg hcp 3.2027793
catoi: 0.991824332358
subst:  Mg 1.51011430257
v1: 11796.9777571
n1: 512
v1pa: 23.0409721818
ene0: -773.17852
ene0pa: -1.51011429688
subst n: 12
ene1nm: -773.17852
ene1nmf: 5.69491476199e-09
ene2m: -773.17852
ene2mf: 5.69491476199e-09
ene3v: -773.17852
ene3vf: 5.69491476199e-09
esubf: 5.69491476199e-09
V4: 11797.008498
vintf:  23.0717130825
vintfr:  1.00133418419
